(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide

C17H16Cl3N3O3 — CID 6600067

IUPAC(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide
SMILESC[C@@H](C(=O)NNc1c(Cl)cc(Cl)cc1Cl)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C17H16Cl3N3O3/c1-8(23-16(25)10-4-2-3-5-11(10)17(23)26)15(24)22-21-14-12(19)6-9(18)7-13(14)20/h2-3,6-8,10-11,21H,4-5H2,1H3,(H,22,24)/t8-,10-,11-/m0/s1
InChIKeyMMSQWQTXKAUUIT-LSJOCFKGSA-N
MW416.69 g/mol
LogP3.43
Rot. Bonds4

About (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide (PubChem CID 6600067) has the molecular formula C17H16Cl3N3O3 and a molecular weight of 416.69 g/mol. Its IUPAC name is (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide.

Molecular Properties

Compound Name(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide
PubChem CID6600067
Molecular FormulaC17H16Cl3N3O3
Molecular Weight416.69 g/mol
Exact Mass415.03
IUPAC Name(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide
SMILESC[C@@H](C(=O)NNc1c(Cl)cc(Cl)cc1Cl)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C17H16Cl3N3O3/c1-8(23-16(25)10-4-2-3-5-11(10)17(23)26)15(24)22-21-14-12(19)6-9(18)7-13(14)20/h2-3,6-8,10-11,21H,4-5H2,1H3,(H,22,24)/t8-,10-,11-/m0/s1
InChIKeyMMSQWQTXKAUUIT-LSJOCFKGSA-N
XLogP3.43
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.69
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide with MolForge

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Related Compounds

N'-[(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]-4-chlorobenzohydrazide
CID 7812731
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 7611715
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7815785
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide
CID 98378438
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572463
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 6598861
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-fluorophenyl)propanamide
CID 11918816
[3-methyl-1-oxo-1-[2-(2,4,6-trichlorophenyl)hydrazinyl]pentan-2-yl]urea
CID 5182658
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-tert-butylphenyl)propanamide
CID 7610862
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11929536

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide?
The IUPAC name of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide (CID 6600067) is (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide.
What is the SMILES notation for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide?
The canonical SMILES for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide is C[C@@H](C(=O)NNc1c(Cl)cc(Cl)cc1Cl)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide?
The InChIKey is MMSQWQTXKAUUIT-LSJOCFKGSA-N. The full InChI is InChI=1S/C17H16Cl3N3O3/c1-8(23-16(25)10-4-2-3-5-11(10)17(23)26)15(24)22-21-14-12(19)6-9(18)7-13(14)20/h2-3,6-8,10-11,21H,4-5H2,1H3,(H,22,24)/t8-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide?
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide has a molecular weight of 416.69 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-(2,4,6-trichlorophenyl)propanehydrazide is sourced from PubChem (CID 6600067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).